(2S,3R,4R,5R,6S)-2-[3-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propoxy]-6-methyloxane-3,4,5-triol
| Internal ID | 4b8fbe44-32d2-42cc-ba0d-b6446aba86ae |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[3-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propoxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCCCC2=CC3=C(C=C2)OC(C(O3)C4=CC(=C(C=C4)O)OC)CO)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OCCCC2=CC3=C(C=C2)O[C@H]([C@H](O3)C4=CC(=C(C=C4)O)OC)CO)O)O)O |
| InChI | InChI=1S/C25H32O10/c1-13-21(28)22(29)23(30)25(33-13)32-9-3-4-14-5-8-17-19(10-14)35-24(20(12-26)34-17)15-6-7-16(27)18(11-15)31-2/h5-8,10-11,13,20-30H,3-4,9,12H2,1-2H3/t13-,20-,21-,22+,23+,24+,25-/m0/s1 |
| InChI Key | CVYQPDNJQFDBHX-OFQWOIFBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O10 |
| Molecular Weight | 492.50 g/mol |
| Exact Mass | 492.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[3-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propoxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/a7622180-8399-11ee-a770-5703f17cec75.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[3-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propoxy]-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.77% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.25% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.93% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.75% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.50% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.84% | 97.36% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.25% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.95% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 85.86% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.82% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.48% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.10% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.74% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.36% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.74% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.63% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.19% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Juniperus chinensis |
| PubChem | 162853939 |
| LOTUS | LTS0171529 |
| wikiData | Q104971090 |